CID 3590151

Oprea1_174879

Structural Information

Molecular Formula
C18H14ClN5O
SMILES
COC1=C(C=C(C=C1)Cl)NC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4
InChI
InChI=1S/C18H14ClN5O/c1-25-16-8-7-12(19)9-15(16)23-17-14-10-22-24(18(14)21-11-20-17)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21,23)
InChIKey
BTGPHZSGTJVJJW-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methoxyphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

351.08868 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09596 180.2
[M+Na]+ 374.07790 191.9
[M-H]- 350.08140 186.4
[M+NH4]+ 369.12250 191.0
[M+K]+ 390.05184 183.8
[M+H-H2O]+ 334.08594 168.4
[M+HCOO]- 396.08688 197.2
[M+CH3COO]- 410.10253 190.9
[M+Na-2H]- 372.06335 186.6
[M]+ 351.08813 185.3
[M]- 351.08923 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.